11138
  -OEChem-02102012113D

 21 21  0     0  0  0  0  0  0999 V2000
   -2.0566    2.9107   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520   -1.5094    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050    0.3104   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0821    3.6805    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930   -3.2523   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021   -1.9266    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343    1.3245    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9650   -1.0077   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701   -0.3878    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229    0.3405   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122    0.9604    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816   -1.3718    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7074    2.7300    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957   -2.0337   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738   -0.7678    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710    0.6239   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652    1.7440    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606   -2.4230    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2974    3.8617   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9395   -2.2093    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489    0.0434   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08632

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QMKYBPDZANOJGF-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
OC(=O)C1=CC(=CC(=C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)

> <INCHI_KEY>
QMKYBPDZANOJGF-UHFFFAOYSA-N

> <FORMULA>
C9H6O6

> <MOLECULAR_WEIGHT>
210.1403

> <EXACT_MASS>
210.016437924

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.9979772086783845

> <JCHEM_AVERAGE_POLARIZABILITY>
18.34376415296325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzene-1,3,5-tricarboxylic acid

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
0.9459945399999998

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.8489739181782303

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1433829794274626

> <JCHEM_POLAR_SURFACE_AREA>
111.89999999999999

> <JCHEM_REFRACTIVITY>
47.826600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxyminocycline

> <JCHEM_VEBER_RULE>
0

$$$$